(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate

C28H25F3O3 — CID 70518731

IUPAC(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(c2ccccc2)C(F)(F)F)C1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H25F3O3/c1-27(2)24(17-23(28(29,30)31)20-11-5-3-6-12-20)25(27)26(32)33-18-19-10-9-15-22(16-19)34-21-13-7-4-8-14-21/h3-17,24-25H,18H2,1-2H3
InChIKeyVDSULZPBVMCNFS-UHFFFAOYSA-N
MW466.50 g/mol
LogP7.44
Rot. Bonds7

About (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate

(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 70518731) has the molecular formula C28H25F3O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID70518731
Molecular FormulaC28H25F3O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(c2ccccc2)C(F)(F)F)C1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H25F3O3/c1-27(2)24(17-23(28(29,30)31)20-11-5-3-6-12-20)25(27)26(32)33-18-19-10-9-15-22(16-19)34-21-13-7-4-8-14-21/h3-17,24-25H,18H2,1-2H3
InChIKeyVDSULZPBVMCNFS-UHFFFAOYSA-N
XLogP7.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57018271
3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride;(3-phenoxyphenyl)methanol;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 157120524
(3-phenylphenyl)methyl 3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88777036
trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 70584004
trans-(3-phenylphenyl)methyl (1R,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88777574
cis-(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylpropoxyiminomethyl)cyclopropane-1-carboxylate
CID 54261640
[3-(4-fluorophenoxy)phenyl]methyl 3-[2-(2-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 165340435
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 70577671
(3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate
CID 13044731
cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88742789

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate (CID 70518731) is (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate is CC1(C)C(C=C(c2ccccc2)C(F)(F)F)C1C(=O)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is VDSULZPBVMCNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3O3/c1-27(2)24(17-23(28(29,30)31)20-11-5-3-6-12-20)25(27)26(32)33-18-19-10-9-15-22(16-19)34-21-13-7-4-8-14-21/h3-17,24-25H,18H2,1-2H3.
What are the key properties of (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate?
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 466.50 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 70518731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).